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Dy4UN5

Alexandria ALEX

Alex-ID: agm006107553 · Space group: I4/m (#87)

Basic Information

Formula
Dy4UN5
Alex-ID
agm006107553
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
146.13
ų
Cell a
4.9040
Å
Cell b
5.9842
Å
Cell c
5.9842
Å
α angle
80.33
°
β angle
65.81
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4UN5
Dy
4.00 · 40.0%
U
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.8428
eV/atom
Corrected total energy
-87.8937
eV
Raw total energy
-87.8937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.1955
Total magnetisation
1.1185
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy5UN6 UN

Computed at

2023-10-17 17:37:20

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006107553).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006107553
data_agm006107553
_cell_length_a     4.90396
_cell_length_b     5.98423
_cell_length_c     5.98423
_cell_angle_alpha  80.33499
_cell_angle_beta   65.81145
_cell_angle_gamma  65.81145
_cell_volume       146.13199
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.40170 0.40040 0.79824 1.00000
  Dy2 Dy 0.80210 0.79824 0.59960 1.00000
  Dy3 Dy 0.19994 0.20176 0.40040 1.00000
  Dy4 Dy 0.60034 0.59960 0.20176 1.00000
  U1 U 0.00097 1.00000 1.00000 1.00000
  N1 N 0.90842 0.37536 0.80984 1.00000
  N2 N 0.28378 0.80984 0.62464 1.00000
  N3 N 0.71827 0.19016 0.37536 1.00000
  N4 N 0.09362 0.62464 0.19016 1.00000
  N5 N 0.50116 0.00000 0.00000 1.00000
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